(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid

C13H13BN2O4 — CID 71681252

IUPAC(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid
SMILESCCn1c(B(O)O)c(C#N)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H13BN2O4/c1-3-16-11-6-8(13(17)20-2)4-5-9(11)10(7-15)12(16)14(18)19/h4-6,18-19H,3H2,1-2H3
InChIKeyQTNUYTYWEYLVAZ-UHFFFAOYSA-N
MW272.07 g/mol
LogP-0.00
Rot. Bonds3

About (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid

(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid (PubChem CID 71681252) has the molecular formula C13H13BN2O4 and a molecular weight of 272.07 g/mol. Its IUPAC name is (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid.

Molecular Properties

Compound Name(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid
PubChem CID71681252
Molecular FormulaC13H13BN2O4
Molecular Weight272.07 g/mol
Exact Mass272.10
IUPAC Name(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid
SMILESCCn1c(B(O)O)c(C#N)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H13BN2O4/c1-3-16-11-6-8(13(17)20-2)4-5-9(11)10(7-15)12(16)14(18)19/h4-6,18-19H,3H2,1-2H3
InChIKeyQTNUYTYWEYLVAZ-UHFFFAOYSA-N
XLogP-0.00
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid?
The IUPAC name of (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid (CID 71681252) is (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid.
What is the SMILES notation for (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid?
The canonical SMILES for (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid is CCn1c(B(O)O)c(C#N)c2ccc(C(=O)OC)cc21.
What is the InChIKey of (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid?
The InChIKey is QTNUYTYWEYLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O4/c1-3-16-11-6-8(13(17)20-2)4-5-9(11)10(7-15)12(16)14(18)19/h4-6,18-19H,3H2,1-2H3.
What are the key properties of (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid?
(3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid has a molecular weight of 272.07 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-ethyl-6-methoxycarbonylindol-2-yl)boronic acid is sourced from PubChem (CID 71681252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).